(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate

C14H13NO6S — CID 26946746

IUPAC(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
SMILESCOc1ccccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H13NO6S/c1-10-7-8-11(15(16)17)9-14(10)22(18,19)21-13-6-4-3-5-12(13)20-2/h3-9H,1-2H3
InChIKeyGUKDKLOVBSLJBM-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.68
Rot. Bonds5

About (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate

(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate (PubChem CID 26946746) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
PubChem CID26946746
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Name(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
SMILESCOc1ccccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H13NO6S/c1-10-7-8-11(15(16)17)9-14(10)22(18,19)21-13-6-4-3-5-12(13)20-2/h3-9H,1-2H3
InChIKeyGUKDKLOVBSLJBM-UHFFFAOYSA-N
XLogP2.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39620320
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate
CID 2197324
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90575732
2-(2-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 11550497
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene
CID 173253076
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4571383

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate?
The IUPAC name of (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate (CID 26946746) is (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate.
What is the SMILES notation for (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate?
The canonical SMILES for (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate is COc1ccccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate?
The InChIKey is GUKDKLOVBSLJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c1-10-7-8-11(15(16)17)9-14(10)22(18,19)21-13-6-4-3-5-12(13)20-2/h3-9H,1-2H3.
What are the key properties of (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate?
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate has a molecular weight of 323.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 26946746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).